期刊
ORGANIC & BIOMOLECULAR CHEMISTRY
卷 8, 期 5, 页码 1000-1009出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b922730j
关键词
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资金
- DGCYT of Spain [CTQ2007-60037/ BQU]
- Consejeria de Educacion y Ciencia [PBI08-025, PBI08-0040, PII2I09-0100]
Computational calculations represent a very useful tool to study separately the occurrence of thermal and non-thermal effects of microwave irradiation through the determination of the thermodynamic and kinetic parameters of the reaction. In this paper, we approach the computational study of two previously reported cycloaddition reactions. All of the outcomes indicate the presence of a thermal effect alone for the microwave irradiation that produces changes in the regioselectivity or in the reaction mechanism.
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